Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF91 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.3224,.6376,.2262;-1.0078,.0089,-.2388;.6499,.4455,-.0985;4.0063,-.3202,2.0199;-3.2881,-3.162,1.0644;-1.277,3.6578,.552;1.9903,.2327,-.5697;2.1248,-.4606,-1.2205;-1.8966,-.8992,-.9277;-2.1957,-1.7098,-.4528;2.7248,.1629,.0846;-2.6571,-.5365,-1.3879;-2.6653,-3.1124,.336;-2.7003,-3.9604,-.1122;4.0317,-.003,1.1147;4.8279,.5257,1.0287;-1.0337,3.0982,-.1901;-.5805,3.6602,-.8238;-.565,1.5971,.0749; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187972/Gau-24955.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187972/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF91 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0399 1.0429 1.0012 1.4454 1.4367 0.9595 0.9597 0.9607 0.9604 0.9862 0.986 0.96 1.6763 1.6723 0.9598 0.9596 0.9607 1.5947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 111.3366 110.612 110.8193 117.3752 119.1931 107.1068 118.2589 118.5674 107.5278 125.6022 106.568 121.9904 126.3829 106.7827 122.584 106.7487 119.6267 121.4422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 7 1 1 1 9 7 1 2 3 10 11 19 2 3 10 11 19 9 7 13 15 17 9 7 13 15 17 8 18 4 5 12 8 18 4 5 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7221 179.1638 181.6844 176.9171 179.9851 180.1336 181.5292 175.973 178.9677 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 -1.1073 -134.0311 -124.1156 102.9605 98.5253 -127.1137 -138.4327 -4.0717 116.8474 -104.3793 -119.4671 19.3062 27.3458 -127.9644 -108.8198 95.87 72.8077 -137.3763 -65.68 84.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 216 A 210 A 320 216 270.1538341793 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 4.94D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 27 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00066 0.00150 0.00203 0.00228 0.00235 0.00240 0.00294 0.00475 0.00525 0.01134 0.01257 0.01560 0.01634 0.01812 0.01992 0.02240 0.02670 0.02957 0.03222 0.03744 0.03798 0.06572 0.07731 0.09065 0.10334 0.12038 0.13478 0.13766 0.14295 0.14950 0.15303 0.15753 0.15920 0.16085 0.16108 0.16238 0.16516 0.38626 0.40902 0.46684 0.50210 0.50379 0.55324 0.55375 0.55463 0.55526 0.55539 0.55575 0.55609 0.57904 -3.01625198e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94621 1.94908 1.88601 2.79329 2.78718 1.81984 1.81991 1.82121 1.81801 1.86117 1.86104 1.81779 3.22624 3.22570 1.82010 1.82015 1.82072 3.05577 1.99256 1.97533 1.97056 2.16684 2.14164 1.88632 2.15138 2.18071 1.88673 2.22559 1.86395 2.18969 2.22904 1.86413 2.18719 1.87053 2.15502 2.21895 3.12326 3.11228 3.14057 3.16383 3.13852 3.08675 3.09287 3.16236 3.15819 3.08062 0.47720 -2.18999 -1.82077 1.79523 1.95519 -1.59267 -2.02633 0.70900 1.85698 -1.60946 -2.10788 0.70886 1.26434 -1.96921 -1.46865 1.58098 1.33670 -1.91677 -1.45311 1.57660 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00008 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00003 -0.00003 0.00009 -0.00003 -0.00005 -0.00001 -0.00002 -0.00009 -0.00001 0.00008 0.00001 -0.00005 0.00009 0.00000 -0.00007 -0.00000 -0.00005 0.00001 0.00002 0.00007 -0.00006 0.00011 -0.00002 -0.00000 -0.00014 0.00005 -0.00016 -0.00023 -0.00024 -0.00031 -0.00043 -0.00069 -0.00041 -0.00066 0.00013 -0.00015 0.00016 -0.00012 -0.00084 0.00001 -0.00087 -0.00003 -0.00013 -0.00042 0.00008 -0.00020 -0.00001 -0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00007 0.00001 0.00007 -0.00004 0.00001 0.00004 0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00007 -0.00010 0.00007 -0.00009 -0.00009 -0.00000 -0.00008 0.00000 0.00000 0.00007 0.00001 0.00008 0.00010 0.00019 -0.00003 0.00007 -0.00017 -0.00006 -0.00021 -0.00009 -0.00002 0.00000 0.00001 0.00008 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00012 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00002 0.00004 -0.00004 0.00017 -0.00003 -0.00006 0.00001 -0.00001 -0.00016 -0.00000 0.00015 -0.00003 -0.00004 0.00013 0.00002 -0.00010 0.00003 -0.00008 0.00001 0.00001 0.00004 -0.00006 0.00009 -0.00000 -0.00006 -0.00015 0.00004 -0.00009 -0.00033 -0.00017 -0.00040 -0.00052 -0.00069 -0.00049 -0.00066 0.00013 -0.00008 0.00017 -0.00004 -0.00074 0.00020 -0.00090 0.00004 -0.00031 -0.00047 -0.00013 -0.00029 1.94619 1.94909 1.88602 2.79337 2.78715 1.81985 1.81992 1.82121 1.81802 1.86118 1.86105 1.81780 3.22621 3.22558 1.82011 1.82016 1.82072 3.05571 1.99256 1.97535 1.97060 2.16679 2.14181 1.88629 2.15132 2.18072 1.88672 2.22543 1.86395 2.18984 2.22901 1.86409 2.18732 1.87055 2.15492 2.21898 3.12319 3.11229 3.14058 3.16387 3.13846 3.08684 3.09287 3.16231 3.15804 3.08066 0.47711 -2.19031 -1.82094 1.79482 1.95467 -1.59336 -2.02682 0.70834 1.85711 -1.60954 -2.10772 0.70882 1.26360 -1.96901 -1.46955 1.58102 1.33639 -1.91725 -1.45324 1.57630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001133 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.144715e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0299 1.0314 0.998 1.4781 1.4749 0.963 0.9631 0.9637 0.9621 0.9849 0.9848 0.9619 1.7073 1.707 0.9632 0.9632 0.9635 1.617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 114.1652 113.178 112.905 124.1506 122.7069 108.0781 123.2651 124.9455 108.1015 127.5167 106.7963 125.4601 127.7145 106.8069 125.3165 107.1734 123.4737 127.1367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 9 7 1 1 1 9 7 2 3 10 11 19 2 3 10 11 9 7 13 15 17 9 7 13 15 8 18 4 5 12 8 18 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3203 179.9412 181.2739 179.8238 176.858 177.2084 181.1901 180.9508 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 27.3415 -125.477 -104.3225 102.8589 112.0241 -91.253 -116.1003 40.6226 106.397 -92.2156 -120.7728 40.6146 72.4413 -112.8275 -84.1475 90.5838 76.5872 -109.8231 -83.2573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0112829162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.3224,.6376,.2262;-1.0078,.0089,-.2388;.6498,.4455,-.0985;4.0063,-.3202,2.0199;-3.2881,-3.162,1.0644;-1.277,3.6578,.552;1.9903,.2327,-.5697;2.1248,-.4606,-1.2205;-1.8966,-.8992,-.9278;-2.1957,-1.7098,-.4528;2.7248,.1629,.0846;-2.6571,-.5365,-1.3879;-2.6653,-3.1124,.336;-2.7003,-3.9604,-.1122;4.0317,-.003,1.1147;4.8279,.5257,1.0287;-1.0337,3.0982,-.1901;-.5805,3.6602,-.8238;-.565,1.5971,.0749; 0.000000 1.039864 0.000000 1.042869 1.719894 0.000000 4.782472 5.509204 4.042239 0.000000 4.892301 4.117361 5.465640 7.886477 0.000000 3.184208 3.743297 3.801981 6.774435 7.128565 0.000000 2.479085 3.024587 1.436695 3.328098 6.485049 4.864609 0.000000 3.047597 3.316230 2.062865 3.749661 6.466651 5.628102 0.960413 0.000000 2.484281 1.445440 2.996700 6.623308 3.320403 4.831138 4.064174 4.055840 0.000000 3.079072 2.100213 3.587171 6.819817 2.367288 5.537589 4.616242 4.562517 0.985957 0.000000 3.087170 3.749745 2.102095 2.370848 6.940426 5.333592 0.986186 1.565940 4.848751 5.292174 0.000000 3.071633 2.082808 3.682775 7.487390 3.647577 4.822858 4.781183 4.785477 0.960028 1.569683 5.623400 0.000000 4.423113 3.580570 4.882363 7.425771 0.959671 6.914492 5.803877 5.692075 2.662003 1.676318 6.312210 3.099529 0.000000 5.187564 4.316975 5.534940 7.923105 1.538641 7.778454 6.308240 6.062901 3.268350 2.331502 6.817069 3.654088 0.959771 0.000000 4.489768 5.218157 3.620808 0.959471 7.972546 6.473086 2.657163 3.049464 6.334057 6.644646 1.672346 7.161613 7.424638 7.904888 0.000000 5.213639 5.994112 4.328211 1.540500 8.914595 6.878036 3.270017 3.652225 7.146856 7.518225 2.333684 7.936897 8.358487 8.837515 0.959612 0.000000 2.595000 3.089786 3.143227 6.478557 6.770948 0.960729 4.183255 4.868614 4.155480 4.953402 4.776819 4.157067 6.442887 7.253122 6.081029 6.516296 0.000000 3.210230 3.722496 3.517740 6.705891 7.578853 1.542008 4.291969 4.945452 4.746751 5.619969 4.897073 4.716300 7.180574 7.941953 6.200759 6.519778 0.960655 0.000000 1.001241 1.678348 1.682943 5.325061 5.571631 2.231807 2.967605 3.625964 3.001676 3.724687 3.588873 3.327000 5.163246 5.956565 4.977129 5.580462 1.594735 2.250407 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0066,.6803,-.3393;.94,.4668,.0661;-.7512,.1696,.1632;-3.6812,-2.2202,-1.2663;4.1871,-1.6856,-1.2665;-.446,3.7304,-1.1341;-1.8154,-.4837,.8737;-1.5719,-1.0548,1.6064;2.1992,.1205,.6857;2.7583,-.5674,.254;-2.5189,-.9501,.3637;2.781,.8291,.9704;3.6862,-1.7715,-.4525;4.1253,-2.447,.0691;-3.7383,-1.7954,-.4079;-4.6684,-1.6256,-.2441;-.3467,3.251,-.3074;-.9221,3.6791,.3317;-.1637,1.667,-.3318; 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0.000000 1.029889 0.000000 1.031411 1.730368 0.000000 5.057104 5.693941 4.276166 0.000000 5.089533 4.300338 5.799744 8.471583 0.000000 3.235275 3.802919 3.872114 7.220222 6.866437 0.000000 2.505512 3.097280 1.474912 3.373864 6.988947 4.979640 0.000000 3.159757 3.536344 2.166566 3.759584 7.341532 5.700380 0.962051 0.000000 2.507233 1.478145 3.066218 6.734152 3.370234 4.926369 4.230379 4.434463 0.000000 3.147774 2.179849 3.747889 7.038682 2.417600 5.491825 4.904531 5.147397 0.984822 0.000000 3.140700 3.814109 2.171452 2.419155 7.443856 5.461646 0.984891 1.575946 4.970037 5.535400 0.000000 3.169993 2.176954 3.695884 7.523708 3.750035 5.234087 4.789746 4.868976 0.961935 1.576029 5.618070 0.000000 4.567669 3.720899 5.170423 7.834997 0.963057 6.726049 6.269710 6.546688 2.691960 1.707254 6.746873 3.124807 0.000000 5.229126 4.395155 5.704574 7.979123 1.546362 7.601191 6.653149 6.851397 3.339757 2.397975 7.072210 3.742660 0.963157 0.000000 4.554104 5.278233 3.708337 0.963018 8.477414 6.559073 2.691643 3.127407 6.428058 6.852850 1.706970 7.163635 7.831577 8.068670 0.000000 5.228060 6.031019 4.390756 1.546456 9.358068 6.863913 3.336047 3.742757 7.252729 7.719426 2.396325 7.962620 8.735876 9.003055 0.963182 0.000000 2.614209 3.159221 3.183807 6.846535 6.647634 0.963741 4.278037 4.915197 4.306687 4.992771 4.877335 4.561985 6.387062 7.229387 6.146463 6.503653 0.000000 3.298966 3.815960 3.690451 7.301266 7.448965 1.550945 4.577120 5.104109 4.899094 5.672889 5.218758 5.018101 7.153228 7.985198 6.521986 6.794985 0.963482 0.000000 0.998033 1.692883 1.691496 5.657151 5.613061 2.294065 3.020938 3.688263 3.063692 3.756892 3.666481 3.543202 5.199508 5.951444 5.051268 5.593710 1.617046 2.329017 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0013,.6386,-.1347;.9041,.3535,.2651;-.8183,.1929,.3098;-3.8297,-2.5558,-.9792;4.5499,-1.343,-1.2588;-.1595,3.6538,-1.2967;-2.0314,-.4052,.898;-2.0928,-.7208,1.8048;2.189,-.1265,.8159;2.8294,-.668,.2997;-2.7013,-.8873,.3606;2.6642,.2846,1.5443;3.9396,-1.6292,-.5711;4.1284,-2.5582,-.4005;-3.8917,-1.6897,-.5629;-4.7916,-1.3766,-.7041;-.2062,3.2275,-.4336;-.5691,3.8727,.1831;-.0981,1.6281,-.2219; 1.3941033 0.6422851 0.4799668 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 1.87587743e-02 2.51295649e-01 -4.65163409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000103655 0.000388657 -0.000159975 0.001503866 0.001181699 0.001013618 -0.001910572 0.000657511 0.000731535 0.000119221 -0.001743434 0.003544927 -0.002192068 -0.000166894 0.003302268 -0.001624274 0.002486514 0.002623787 0.000029613 0.000609346 0.000517021 0.000979518 -0.001664815 -0.002690331 0.000630924 -0.000467040 0.000527193 -0.000652748 -0.001133890 0.000120000 0.001139270 -0.000168893 0.000227621 -0.002281792 0.000672896 -0.002370352 0.001468994 0.002563648 -0.000972767 0.000289411 -0.003712140 -0.001734301 -0.002507977 -0.000046955 -0.001918903 0.003595339 0.001954940 -0.000462622 0.000095716 -0.002476016 0.000241889 0.001146384 0.002410540 -0.002848964 0.000274830 -0.001345674 0.000308355 0.003712140 0.001677221 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209288808424 -459.209289665384 -0.000000856960 -459.209289671176 -0.000000005793 -459.209289673412 -0.000000002236 -459.209289673755 -0.000000000343 -459.209289673773 -0.000000000018 -459.209289674 6 4.577447186660e+02 -1.607879077323e+03 4.254708511656e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7632.800S Tue Jul 18 19:24:40 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.679011 0.501178 0.519079 0.310020 0.309460 0.314285 -0.713441 0.300485 -0.720279 0.483983 0.483172 0.306322 -0.611008 0.307404 -0.612954 0.308436 -0.600655 0.311352 0.482173 1.00000 -19.31392 -19.29329 -19.27234 -19.27223 -19.27126 -19.27125 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70300 -0.68873 -0.68832 -0.68226 -0.68215 -0.59301 -0.56259 -0.56042 -0.53695 -0.52026 -0.51403 -0.48519 -0.46990 -0.46940 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01327 -0.00755 -0.00204 0.02363 0.02581 0.02977 0.03741 0.04286 0.05505 0.05797 0.06410 0.07946 0.09118 0.09537 0.10383 0.10852 0.11244 0.12770 0.13856 0.14983 0.15482 0.16068 0.17185 0.17660 0.18967 0.19740 0.20567 0.24504 0.35048 0.36026 0.36286 0.36841 0.37224 0.37977 0.38163 0.38407 0.44226 0.44431 0.46408 0.48917 0.51852 0.75379 0.78088 0.78326 0.78825 0.79351 0.82179 0.83713 0.83965 0.85276 0.86510 0.86562 0.86851 0.88513 0.89380 0.91450 0.92638 0.94697 0.95295 1.09585 1.09968 1.10438 1.12015 1.12028 1.14278 1.15359 1.15402 1.19633 1.21943 1.22519 1.24816 1.26065 1.26599 1.31639 1.32418 1.34788 1.36096 1.38152 1.39811 1.40749 1.45995 1.47607 1.49040 1.53186 1.56004 1.57463 1.59515 1.60152 1.79739 1.80467 1.82932 1.84346 1.84480 1.89367 1.89787 1.90279 1.93512 1.94767 1.96694 2.14709 2.15665 2.21134 2.21892 2.22738 2.23869 2.25968 2.26294 2.33026 2.33612 2.42186 2.42385 2.42522 2.55285 2.58158 2.58890 2.62099 2.62303 2.93158 2.93279 2.93320 2.97700 2.98368 2.99797 2.99989 3.00004 3.01321 3.01451 3.12136 3.13083 3.15435 3.16670 3.17602 3.18685 3.19869 3.53010 3.55044 3.55226 3.56957 3.57978 3.60194 3.70032 3.71694 3.71853 3.72593 3.73746 3.74461 3.75949 4.78011 4.79427 4.79520 4.80748 4.82287 4.86733 5.17346 5.17588 5.21533 5.21989 5.26926 5.46474 5.48099 5.48235 5.53813 5.54253 5.66679 5.74481 49.68520 49.71342 49.71702 49.74261 49.76963 49.78387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714883 0.542698 0.538439 0.311950 0.311980 0.318586 -0.739780 0.308829 -0.743936 0.488148 0.487890 0.309792 -0.623047 0.309444 -0.623030 0.309442 -0.624755 0.317915 0.514320 1.00000 -8.79954962e-03 1.94998786e-01 -1.57557666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0224 0.4956 -0.4005 0.6376 19.8064 -1.4026 -28.1855 -1.2502 -0.0953 1.2303 23.0670 1.8579 -24.9249 -1.2502 -0.0953 1.2303 1.8186 55.9732 6.6957 -11.1763 -107.0151 -45.4199 4.1804 4.4744 -26.2393 0.2472 -345.5028 -180.8721 -101.2273 -9.4174 -7.6524 -81.2797 -17.0639 -15.2469 -14.7832 -131.2014 -190.2855 -87.7862 115.8212 19.0711 15.9387 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -459.2092897 4.706E-9 4.374E-6 13.4247988,4.1310727,-17.5558715,6.7650523,4.2438058,-2.2115897 C01 [X(H13O6)] -0.0884719 0.1974376 0.1269547 -0.000000988 -0.000003118 -0.000005629 0.000007562 0.000005881 0.000008886 -0.000005559 -0.000001146 -0.000003885 0.000001184 -0.000002731 0.000001877 -0.000000884 0.000005937 0.000000225 0.000000411 -0.000004261 0.000002737 -0.000000675 0.000001990 0.000006087 -0.000001536 -0.000001340 -0.000001114 -0.000003211 -0.000002348 -0.000007541 -0.000003352 0.000001136 0.000006055 0.000009352 -0.000003806 0.000002987 -0.000001059 0.000000080 -0.000002045 0.000006387 -0.000006966 -0.000004582 -0.000002128 -0.000001978 0.000001747 -0.000007878 0.000006685 -0.000010529 0.000004159 -0.000000760 0.000004891 -0.000000451 0.000006268 -0.000004137 0.000000296 -0.000001030 -0.000001122 -0.000001629 0.000001507 0.000005092 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2525,.5951,.0581;-.9147,-.0628,-.3771;.7271,.4657,-.2377;4.3377,-.7264,1.7188;-3.8226,-2.8975,1.0378;-1.4177,3.5284,.7685;2.1472,.3389,-.6156;2.4528,-.0165,-1.4557;-1.8284,-1.0638,-.9671;-2.2824,-1.7591,-.4376;2.8654,.2172,.0472;-2.3143,-.9492,-1.7893;-3.0575,-2.9873,.4597;-2.8534,-3.9274,.4123;4.1256,.0472,1.186;4.8093,.7025,1.3618;-1.0897,3.0706,-.0135;-.9142,3.7409,-.683;-.5516,1.5458,.0058; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF91 gas EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2525,.5951,.0581;-.9147,-.0628,-.3771;.7271,.4657,-.2377;4.3377,-.7264,1.7188;-3.8226,-2.8975,1.0378;-1.4177,3.5284,.7685;2.1472,.3389,-.6156;2.4528,-.0164,-1.4557;-1.8284,-1.0638,-.9671;-2.2824,-1.7591,-.4376;2.8654,.2172,.0472;-2.3143,-.9492,-1.7893;-3.0575,-2.9873,.4597;-2.8534,-3.9274,.4123;4.1256,.0472,1.186;4.8093,.7025,1.3618;-1.0897,3.0706,-.0135;-.9142,3.7409,-.683;-.5516,1.5458,.0058; Optimization basicity/ CONF91 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/gas/CONF91/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0299 1.0314 0.998 1.4781 1.4749 0.963 0.9631 0.9637 0.9621 0.9849 0.9848 0.9619 1.7073 1.707 0.9632 0.9632 0.9635 1.617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 114.1652 113.178 112.905 124.1506 122.7069 108.0781 123.2651 124.9455 108.1015 127.5167 106.7963 125.4601 127.7145 106.8069 125.3165 107.1734 123.4737 127.1367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 7 1 1 1 9 7 1 2 3 10 11 19 2 3 10 11 19 9 7 13 15 17 9 7 13 15 17 8 18 4 5 12 8 18 4 5 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3203 179.9412 181.2739 179.8238 176.858 177.2084 181.1901 180.9508 176.5063 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 27.3415 -125.477 -104.3225 102.8589 112.0241 -91.253 -116.1003 40.6226 106.397 -92.2156 -120.7728 40.6146 72.4413 -112.8275 -84.1475 90.5838 76.5872 -109.8231 -83.2573 90.3324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00105 0.00109 0.00116 0.00171 0.00190 0.00550 0.01100 0.01236 0.01373 0.01488 0.01519 0.01708 0.01933 0.01982 0.02051 0.02080 0.02172 0.02324 0.02464 0.02502 0.02755 0.02919 0.03054 0.03188 0.03711 0.04447 0.07340 0.07899 0.09285 0.09347 0.10330 0.10356 0.10360 0.35350 0.36233 0.42745 0.46359 0.46422 0.53387 0.53516 0.53519 0.53828 0.54021 0.54026 0.54111 0.54155 Angle between quadratic step and forces= 72.23 degrees. 1 2 0.00080777 0.00000051 0.00000043 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94621 1.94908 1.88601 2.79329 2.78718 1.81984 1.81991 1.82121 1.81801 1.86117 1.86104 1.81779 3.22624 3.22570 1.82010 1.82015 1.82072 3.05577 1.99256 1.97533 1.97056 2.16684 2.14164 1.88632 2.15138 2.18071 1.88673 2.22559 1.86395 2.18969 2.22904 1.86413 2.18719 1.87053 2.15502 2.21895 3.12326 3.11228 3.14057 3.16383 3.13852 3.08675 3.09287 3.16236 3.15819 3.08062 0.47720 -2.18999 -1.82077 1.79523 1.95519 -1.59267 -2.02633 0.70900 1.85698 -1.60946 -2.10788 0.70886 1.26434 -1.96921 -1.46865 1.58098 1.33670 -1.91677 -1.45311 1.57660 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00001 0.00027 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00026 -0.00000 0.00001 -0.00000 -0.00002 -0.00004 -0.00002 0.00002 -0.00020 0.00040 -0.00000 -0.00012 0.00006 -0.00000 -0.00057 0.00001 0.00056 -0.00032 -0.00003 0.00038 0.00004 -0.00018 0.00009 -0.00009 0.00002 0.00006 -0.00007 -0.00008 0.00009 0.00006 -0.00019 -0.00011 0.00006 -0.00013 -0.00062 -0.00007 -0.00056 -0.00109 -0.00127 -0.00117 -0.00135 0.00021 -0.00001 0.00011 -0.00010 0.00042 0.00091 0.00012 0.00061 -0.00123 -0.00118 -0.00098 -0.00092 -0.00007 0.00001 0.00001 0.00027 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00026 -0.00000 0.00001 -0.00000 -0.00002 -0.00004 -0.00002 0.00002 -0.00020 0.00040 -0.00000 -0.00012 0.00006 -0.00000 -0.00057 0.00001 0.00056 -0.00032 -0.00003 0.00038 0.00004 -0.00018 0.00009 -0.00009 0.00002 0.00006 -0.00007 -0.00008 0.00009 0.00006 -0.00019 -0.00011 0.00006 -0.00013 -0.00062 -0.00007 -0.00056 -0.00109 -0.00127 -0.00117 -0.00135 0.00021 -0.00001 0.00011 -0.00010 0.00042 0.00091 0.00012 0.00061 -0.00123 -0.00118 -0.00098 -0.00092 1.94614 1.94909 1.88602 2.79356 2.78718 1.81985 1.81992 1.82121 1.81802 1.86120 1.86105 1.81780 3.22627 3.22544 1.82010 1.82016 1.82072 3.05575 1.99252 1.97531 1.97058 2.16663 2.14203 1.88632 2.15126 2.18077 1.88673 2.22502 1.86396 2.19025 2.22871 1.86411 2.18757 1.87057 2.15484 2.21904 3.12317 3.11230 3.14063 3.16376 3.13844 3.08685 3.09293 3.16217 3.15808 3.08068 0.47707 -2.19060 -1.82084 1.79467 1.95410 -1.59394 -2.02751 0.70765 1.85719 -1.60947 -2.10777 0.70876 1.26476 -1.96830 -1.46853 1.58160 1.33547 -1.91795 -1.45410 1.57567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.002764 0.000808 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.362785e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4650811782 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0108633603 0.000000 1.029889 0.000000 1.031411 1.730368 0.000000 5.057104 5.693941 4.276166 0.000000 5.089533 4.300338 5.799744 8.471583 0.000000 3.235275 3.802919 3.872114 7.220222 6.866437 0.000000 2.505512 3.097280 1.474912 3.373864 6.988947 4.979640 0.000000 3.159757 3.536344 2.166566 3.759584 7.341532 5.700380 0.962051 0.000000 2.507233 1.478145 3.066218 6.734152 3.370234 4.926369 4.230379 4.434463 0.000000 3.147774 2.179849 3.747889 7.038682 2.417600 5.491825 4.904531 5.147397 0.984822 0.000000 3.140700 3.814109 2.171452 2.419155 7.443856 5.461646 0.984891 1.575946 4.970037 5.535400 0.000000 3.169993 2.176954 3.695884 7.523708 3.750035 5.234087 4.789746 4.868976 0.961935 1.576029 5.618070 0.000000 4.567669 3.720899 5.170423 7.834997 0.963057 6.726049 6.269710 6.546688 2.691960 1.707254 6.746873 3.124807 0.000000 5.229126 4.395155 5.704574 7.979123 1.546362 7.601191 6.653149 6.851397 3.339757 2.397975 7.072210 3.742660 0.963157 0.000000 4.554104 5.278233 3.708337 0.963018 8.477414 6.559073 2.691643 3.127407 6.428058 6.852850 1.706970 7.163635 7.831577 8.068670 0.000000 5.228060 6.031019 4.390756 1.546456 9.358068 6.863913 3.336047 3.742757 7.252729 7.719426 2.396325 7.962620 8.735876 9.003055 0.963182 0.000000 2.614209 3.159221 3.183807 6.846535 6.647634 0.963741 4.278037 4.915197 4.306687 4.992771 4.877335 4.561985 6.387062 7.229387 6.146463 6.503653 0.000000 3.298966 3.815960 3.690451 7.301266 7.448965 1.550945 4.577120 5.104109 4.899094 5.672889 5.218758 5.018101 7.153228 7.985198 6.521986 6.794985 0.963482 0.000000 0.998033 1.692883 1.691496 5.657151 5.613061 2.294065 3.020938 3.688263 3.063692 3.756892 3.666481 3.543202 5.199508 5.951444 5.051268 5.593710 1.617046 2.329017 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0013,.6386,-.1347;.9041,.3535,.2651;-.8183,.1929,.3098;-3.8297,-2.5558,-.9792;4.5499,-1.343,-1.2588;-.1595,3.6538,-1.2967;-2.0314,-.4052,.898;-2.0928,-.7208,1.8048;2.189,-.1265,.8159;2.8294,-.668,.2997;-2.7013,-.8873,.3606;2.6642,.2846,1.5443;3.9396,-1.6292,-.5711;4.1284,-2.5582,-.4005;-3.8917,-1.6897,-.5629;-4.7916,-1.3766,-.7041;-.2062,3.2275,-.4336;-.5691,3.8727,.1831;-.0981,1.6281,-.2219; 1.3941033 0.6422851 0.4799668 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289673774 -459.209289674 1 4.577447175413e+02 -1.607879092705e+03 4.254708676719e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.15D+01 1.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.46D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.28D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.02D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 26 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.35D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.70D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 314 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.862 -0.502 49.590 0.009 0.245 43.588 55.742 -0.928 55.584 -0.386 0.489 52.630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1866.900S Tue Jul 18 19:28:35 2023 -19.31392 -19.29329 -19.27234 -19.27223 -19.27126 -19.27125 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70300 -0.68873 -0.68832 -0.68226 -0.68215 -0.59301 -0.56259 -0.56042 -0.53695 -0.52026 -0.51403 -0.48519 -0.46990 -0.46940 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01327 -0.00755 -0.00204 0.02363 0.02581 0.02977 0.03741 0.04286 0.05505 0.05797 0.06410 0.07946 0.09118 0.09537 0.10383 0.10852 0.11244 0.12770 0.13856 0.14983 0.15482 0.16068 0.17185 0.17660 0.18967 0.19740 0.20567 0.24504 0.35048 0.36026 0.36286 0.36841 0.37224 0.37977 0.38163 0.38407 0.44226 0.44431 0.46408 0.48917 0.51852 0.75379 0.78088 0.78326 0.78825 0.79351 0.82179 0.83713 0.83965 0.85276 0.86510 0.86562 0.86851 0.88513 0.89380 0.91450 0.92638 0.94697 0.95295 1.09585 1.09968 1.10438 1.12015 1.12028 1.14278 1.15359 1.15402 1.19633 1.21943 1.22519 1.24816 1.26065 1.26599 1.31639 1.32418 1.34788 1.36096 1.38152 1.39811 1.40749 1.45995 1.47607 1.49040 1.53186 1.56004 1.57463 1.59515 1.60152 1.79739 1.80467 1.82932 1.84347 1.84480 1.89367 1.89787 1.90279 1.93512 1.94767 1.96694 2.14709 2.15665 2.21134 2.21892 2.22738 2.23869 2.25968 2.26294 2.33026 2.33612 2.42186 2.42385 2.42522 2.55285 2.58158 2.58890 2.62099 2.62303 2.93158 2.93279 2.93320 2.97700 2.98368 2.99797 2.99989 3.00004 3.01321 3.01451 3.12136 3.13083 3.15435 3.16670 3.17602 3.18685 3.19869 3.53010 3.55044 3.55226 3.56957 3.57978 3.60194 3.70032 3.71694 3.71853 3.72593 3.73746 3.74460 3.75949 4.78011 4.79427 4.79520 4.80748 4.82287 4.86733 5.17346 5.17588 5.21533 5.21989 5.26926 5.46474 5.48099 5.48235 5.53813 5.54253 5.66679 5.74481 49.68520 49.71342 49.71702 49.74261 49.76963 49.78387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714883 0.542698 0.538439 0.311950 0.311980 0.318586 -0.739780 0.308828 -0.743936 0.488148 0.487890 0.309792 -0.623047 0.309444 -0.623030 0.309442 -0.624755 0.317915 0.514320 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880574 0.056938 0.054005 -0.001623 -0.001639 0.011745 1.00000 -8.79956572e-03 1.94998714e-01 -1.57557562e-01 5.28616431e+01 -5.02302607e-01 4.95904991e+01 9.14352968e-03 2.45236202e-01 4.35882191e+01 -1.4384 -0.7035 0.0004 0.0009 0.0014 1.0871 14.6662 18.1109 34.2803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6656 18.1087 34.2802 48.9938 62.3327 67.3028 73.4348 92.5666 96.7853 107.4513 180.4536 185.3089 201.7651 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2525,.5951,.0581;-.9147,-.0628,-.3771;.7271,.4657,-.2377;4.3377,-.7264,1.7188;-3.8226,-2.8975,1.0378;-1.4177,3.5284,.7685;2.1472,.3389,-.6156;2.4528,-.0165,-1.4557;-1.8284,-1.0638,-.9671;-2.2824,-1.7591,-.4376;2.8654,.2172,.0472;-2.3143,-.9492,-1.7893;-3.0575,-2.9873,.4597;-2.8534,-3.9274,.4123;4.1256,.0472,1.186;4.8093,.7025,1.3618;-1.0897,3.0706,-.0135;-.9142,3.7409,-.683;-.5516,1.5458,.0058; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2525,.5951,.0581;-.9147,-.0628,-.3771;.7271,.4657,-.2377;4.3377,-.7264,1.7188;-3.8226,-2.8975,1.0378;-1.4177,3.5284,.7685;2.1472,.3389,-.6156;2.4528,-.0164,-1.4557;-1.8284,-1.0638,-.9671;-2.2824,-1.7591,-.4376;2.8654,.2172,.0472;-2.3143,-.9492,-1.7893;-3.0575,-2.9873,.4597;-2.8534,-3.9274,.4123;4.1256,.0472,1.186;4.8093,.7025,1.3618;-1.0897,3.0706,-.0135;-.9142,3.7409,-.683;-.5516,1.5458,.0058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF91 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4650811782 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0108633603 0.000000 1.029889 0.000000 1.031411 1.730368 0.000000 5.057104 5.693941 4.276166 0.000000 5.089533 4.300338 5.799744 8.471583 0.000000 3.235275 3.802919 3.872114 7.220222 6.866437 0.000000 2.505512 3.097280 1.474912 3.373864 6.988947 4.979640 0.000000 3.159757 3.536344 2.166566 3.759584 7.341532 5.700380 0.962051 0.000000 2.507233 1.478145 3.066218 6.734152 3.370234 4.926369 4.230379 4.434463 0.000000 3.147774 2.179849 3.747889 7.038682 2.417600 5.491825 4.904531 5.147397 0.984822 0.000000 3.140700 3.814109 2.171452 2.419155 7.443856 5.461646 0.984891 1.575946 4.970037 5.535400 0.000000 3.169993 2.176954 3.695884 7.523708 3.750035 5.234087 4.789746 4.868976 0.961935 1.576029 5.618070 0.000000 4.567669 3.720899 5.170423 7.834997 0.963057 6.726049 6.269710 6.546688 2.691960 1.707254 6.746873 3.124807 0.000000 5.229126 4.395155 5.704574 7.979123 1.546362 7.601191 6.653149 6.851397 3.339757 2.397975 7.072210 3.742660 0.963157 0.000000 4.554104 5.278233 3.708337 0.963018 8.477414 6.559073 2.691643 3.127407 6.428058 6.852850 1.706970 7.163635 7.831577 8.068670 0.000000 5.228060 6.031019 4.390756 1.546456 9.358068 6.863913 3.336047 3.742757 7.252729 7.719426 2.396325 7.962620 8.735876 9.003055 0.963182 0.000000 2.614209 3.159221 3.183807 6.846535 6.647634 0.963741 4.278037 4.915197 4.306687 4.992771 4.877335 4.561985 6.387062 7.229387 6.146463 6.503653 0.000000 3.298966 3.815960 3.690451 7.301266 7.448965 1.550945 4.577120 5.104109 4.899094 5.672889 5.218758 5.018101 7.153228 7.985198 6.521986 6.794985 0.963482 0.000000 0.998033 1.692883 1.691496 5.657151 5.613061 2.294065 3.020938 3.688263 3.063692 3.756892 3.666481 3.543202 5.199508 5.951444 5.051268 5.593710 1.617046 2.329017 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0013,.6386,-.1347;.9041,.3535,.2651;-.8183,.1929,.3098;-3.8297,-2.5558,-.9792;4.5499,-1.343,-1.2588;-.1595,3.6538,-1.2967;-2.0314,-.4052,.898;-2.0928,-.7208,1.8048;2.189,-.1265,.8159;2.8294,-.668,.2997;-2.7013,-.8873,.3606;2.6642,.2846,1.5443;3.9396,-1.6292,-.5711;4.1284,-2.5582,-.4005;-3.8917,-1.6897,-.5629;-4.7916,-1.3766,-.7041;-.2062,3.2275,-.4336;-.5691,3.8727,.1831;-.0981,1.6281,-.2219; 1.3941033 0.6422851 0.4799668 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289673776 -459.209289674 1 4.577447193516e+02 -1.607879093165e+03 4.254708663217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT34S Tue Jul 18 19:28:40 2023 -19.31392 -19.29329 -19.27234 -19.27223 -19.27126 -19.27125 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70300 -0.68873 -0.68832 -0.68226 -0.68215 -0.59301 -0.56259 -0.56042 -0.53695 -0.52026 -0.51403 -0.48519 -0.46990 -0.46940 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01327 -0.00755 -0.00204 0.02363 0.02581 0.02977 0.03741 0.04286 0.05505 0.05797 0.06410 0.07946 0.09118 0.09537 0.10383 0.10852 0.11244 0.12770 0.13856 0.14983 0.15482 0.16068 0.17185 0.17660 0.18967 0.19740 0.20567 0.24504 0.35048 0.36026 0.36286 0.36841 0.37224 0.37977 0.38163 0.38407 0.44226 0.44431 0.46408 0.48917 0.51852 0.75379 0.78088 0.78326 0.78825 0.79351 0.82179 0.83713 0.83965 0.85276 0.86510 0.86562 0.86851 0.88513 0.89380 0.91450 0.92638 0.94697 0.95295 1.09585 1.09968 1.10438 1.12015 1.12028 1.14278 1.15359 1.15402 1.19633 1.21943 1.22519 1.24816 1.26065 1.26599 1.31639 1.32418 1.34788 1.36096 1.38152 1.39811 1.40749 1.45995 1.47607 1.49040 1.53186 1.56004 1.57463 1.59515 1.60152 1.79739 1.80467 1.82932 1.84346 1.84480 1.89367 1.89787 1.90279 1.93512 1.94767 1.96694 2.14709 2.15665 2.21134 2.21892 2.22738 2.23869 2.25968 2.26294 2.33026 2.33612 2.42186 2.42385 2.42522 2.55285 2.58158 2.58890 2.62099 2.62303 2.93158 2.93279 2.93320 2.97700 2.98368 2.99797 2.99989 3.00004 3.01321 3.01451 3.12136 3.13083 3.15435 3.16670 3.17602 3.18685 3.19869 3.53010 3.55044 3.55226 3.56957 3.57978 3.60194 3.70032 3.71694 3.71853 3.72593 3.73746 3.74461 3.75949 4.78011 4.79427 4.79520 4.80748 4.82287 4.86733 5.17346 5.17588 5.21533 5.21989 5.26926 5.46474 5.48099 5.48235 5.53813 5.54253 5.66679 5.74481 49.68520 49.71342 49.71702 49.74261 49.76963 49.78387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714883 0.542698 0.538439 0.311950 0.311980 0.318586 -0.739780 0.308829 -0.743936 0.488148 0.487890 0.309792 -0.623047 0.309444 -0.623031 0.309442 -0.624755 0.317915 0.514320 1.00000 -0.0224 0.4956 -0.4005 0.6376 19.8064 -1.4026 -28.1855 -1.2502 -0.0953 1.2303 23.0670 1.8579 -24.9249 -1.2502 -0.0953 1.2303 1.8186 55.9732 6.6957 -11.1763 -107.0151 -45.4199 4.1804 4.4744 -26.2393 0.2472 -345.5027 -180.8721 -101.2273 -9.4174 -7.6524 -81.2797 -17.0638 -15.2469 -14.7832 -131.2014 -190.2855 -87.7862 115.8213 19.0711 15.9387 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF91 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=1.164e-09 Dipole=-0.0884718,0.1974375,0.1269547 Quadrupole=13.4247989,4.1310729,-17.5558719,6.7650518,4.2438061,-2.2115898 PG=C01 [X(H13O6)] 0 -0.2524541949 0.5950954407 0.0580651456 0 -0.9146740686 -0.0627773306 -0.3770665346 0 0.7271232428 0.4656696069 -0.2377143043 0 4.3377322102 -0.7263946668 1.7188346249 0 -3.8225578459 -2.8974562878 1.0377542404 0 -1.4176928653 3.5284360178 0.7685133381 0 2.1471686823 0.3389404381 -0.6155715221 0 2.4528390653 -0.0164501681 -1.45569404 0 -1.8283814967 -1.0637565909 -0.9670602996 0 -2.2824090585 -1.759059222 -0.4376379165 0 2.8654076296 0.2171838243 0.0472387549 0 -2.3142972001 -0.9492130633 -1.7893039969 0 -3.0575310487 -2.9873378314 0.4597107089 0 -2.8534284194 -3.9274263874 0.4123067646 0 4.1256164884 0.0472170952 1.185979291 0 4.809288923 0.7024917301 1.3618399941 0 -1.0897011682 3.0705714357 -0.013520989 0 -0.9142272588 3.7409012249 -0.6829720544 0 -0.5516316924 1.5457934048 0.0057544295 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2525,.5951,.0581;-.9147,-.0628,-.3771;.7271,.4657,-.2377;4.3377,-.7264,1.7188;-3.8226,-2.8975,1.0378;-1.4177,3.5284,.7685;2.1472,.3389,-.6156;2.4528,-.0164,-1.4557;-1.8284,-1.0638,-.9671;-2.2824,-1.7591,-.4376;2.8654,.2172,.0472;-2.3143,-.9492,-1.7893;-3.0575,-2.9873,.4597;-2.8534,-3.9274,.4123;4.1256,.0472,1.186;4.8093,.7025,1.3618;-1.0897,3.0706,-.0135;-.9142,3.7409,-.683;-.5516,1.5458,.0058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF91 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4650811782 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0108633603 0.000000 1.029889 0.000000 1.031411 1.730368 0.000000 5.057104 5.693941 4.276166 0.000000 5.089533 4.300338 5.799744 8.471583 0.000000 3.235275 3.802919 3.872114 7.220222 6.866437 0.000000 2.505512 3.097280 1.474912 3.373864 6.988947 4.979640 0.000000 3.159757 3.536344 2.166566 3.759584 7.341532 5.700380 0.962051 0.000000 2.507233 1.478145 3.066218 6.734152 3.370234 4.926369 4.230379 4.434463 0.000000 3.147774 2.179849 3.747889 7.038682 2.417600 5.491825 4.904531 5.147397 0.984822 0.000000 3.140700 3.814109 2.171452 2.419155 7.443856 5.461646 0.984891 1.575946 4.970037 5.535400 0.000000 3.169993 2.176954 3.695884 7.523708 3.750035 5.234087 4.789746 4.868976 0.961935 1.576029 5.618070 0.000000 4.567669 3.720899 5.170423 7.834997 0.963057 6.726049 6.269710 6.546688 2.691960 1.707254 6.746873 3.124807 0.000000 5.229126 4.395155 5.704574 7.979123 1.546362 7.601191 6.653149 6.851397 3.339757 2.397975 7.072210 3.742660 0.963157 0.000000 4.554104 5.278233 3.708337 0.963018 8.477414 6.559073 2.691643 3.127407 6.428058 6.852850 1.706970 7.163635 7.831577 8.068670 0.000000 5.228060 6.031019 4.390756 1.546456 9.358068 6.863913 3.336047 3.742757 7.252729 7.719426 2.396325 7.962620 8.735876 9.003055 0.963182 0.000000 2.614209 3.159221 3.183807 6.846535 6.647634 0.963741 4.278037 4.915197 4.306687 4.992771 4.877335 4.561985 6.387062 7.229387 6.146463 6.503653 0.000000 3.298966 3.815960 3.690451 7.301266 7.448965 1.550945 4.577120 5.104109 4.899094 5.672889 5.218758 5.018101 7.153228 7.985198 6.521986 6.794985 0.963482 0.000000 0.998033 1.692883 1.691496 5.657151 5.613061 2.294065 3.020938 3.688263 3.063692 3.756892 3.666481 3.543202 5.199508 5.951444 5.051268 5.593710 1.617046 2.329017 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0013,.6386,-.1347;.9041,.3535,.2651;-.8183,.1929,.3098;-3.8297,-2.5558,-.9792;4.5499,-1.343,-1.2588;-.1595,3.6538,-1.2967;-2.0314,-.4052,.898;-2.0928,-.7208,1.8048;2.189,-.1265,.8159;2.8294,-.668,.2997;-2.7013,-.8873,.3606;2.6642,.2846,1.5443;3.9396,-1.6292,-.5711;4.1284,-2.5582,-.4005;-3.8917,-1.6897,-.5629;-4.7916,-1.3766,-.7041;-.2062,3.2275,-.4336;-.5691,3.8727,.1831;-.0981,1.6281,-.2219; 1.3941033 0.6422851 0.4799668 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289673776 -459.209289674 1 4.577447193516e+02 -1.607879093165e+03 4.254708663217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT217.800S Tue Jul 18 19:29:10 2023 -19.31392 -19.29329 -19.27234 -19.27223 -19.27126 -19.27125 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70300 -0.68873 -0.68832 -0.68226 -0.68215 -0.59301 -0.56259 -0.56042 -0.53695 -0.52026 -0.51403 -0.48519 -0.46990 -0.46940 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01327 -0.00755 -0.00204 0.02363 0.02581 0.02977 0.03741 0.04286 0.05505 0.05797 0.06410 0.07946 0.09118 0.09537 0.10383 0.10852 0.11244 0.12770 0.13856 0.14983 0.15482 0.16068 0.17185 0.17660 0.18967 0.19740 0.20567 0.24504 0.35048 0.36026 0.36286 0.36841 0.37224 0.37977 0.38163 0.38407 0.44226 0.44431 0.46408 0.48917 0.51852 0.75379 0.78088 0.78326 0.78825 0.79351 0.82179 0.83713 0.83965 0.85276 0.86510 0.86562 0.86851 0.88513 0.89380 0.91450 0.92638 0.94697 0.95295 1.09585 1.09968 1.10438 1.12015 1.12028 1.14278 1.15359 1.15402 1.19633 1.21943 1.22519 1.24816 1.26065 1.26599 1.31639 1.32418 1.34788 1.36096 1.38152 1.39811 1.40749 1.45995 1.47607 1.49040 1.53186 1.56004 1.57463 1.59515 1.60152 1.79739 1.80467 1.82932 1.84346 1.84480 1.89367 1.89787 1.90279 1.93512 1.94767 1.96694 2.14709 2.15665 2.21134 2.21892 2.22738 2.23869 2.25968 2.26294 2.33026 2.33612 2.42186 2.42385 2.42522 2.55285 2.58158 2.58890 2.62099 2.62303 2.93158 2.93279 2.93320 2.97700 2.98368 2.99797 2.99989 3.00004 3.01321 3.01451 3.12136 3.13083 3.15435 3.16670 3.17602 3.18685 3.19869 3.53010 3.55044 3.55226 3.56957 3.57978 3.60194 3.70032 3.71694 3.71853 3.72593 3.73746 3.74461 3.75949 4.78011 4.79427 4.79520 4.80748 4.82287 4.86733 5.17346 5.17588 5.21533 5.21989 5.26926 5.46474 5.48099 5.48235 5.53813 5.54253 5.66679 5.74481 49.68520 49.71342 49.71702 49.74261 49.76963 49.78387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714883 0.542698 0.538439 0.311950 0.311980 0.318586 -0.739780 0.308829 -0.743936 0.488148 0.487890 0.309792 -0.623047 0.309444 -0.623031 0.309442 -0.624755 0.317915 0.514320 1.00000 -0.0224 0.4956 -0.4005 0.6376 19.8064 -1.4026 -28.1855 -1.2502 -0.0953 1.2303 23.0670 1.8579 -24.9249 -1.2502 -0.0953 1.2303 1.8186 55.9732 6.6957 -11.1763 -107.0151 -45.4199 4.1804 4.4744 -26.2393 0.2472 -345.5027 -180.8721 -101.2273 -9.4174 -7.6524 -81.2797 -17.0638 -15.2469 -14.7832 -131.2014 -190.2855 -87.7862 115.8213 19.0711 15.9387 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF91 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=1.164e-09 Dipole=-0.0884718,0.1974375,0.1269547 Quadrupole=13.4247989,4.1310729,-17.5558719,6.7650518,4.2438061,-2.2115898 PG=C01 [X(H13O6)] 0 -0.2524541949 0.5950954407 0.0580651456 0 -0.9146740686 -0.0627773306 -0.3770665346 0 0.7271232428 0.4656696069 -0.2377143043 0 4.3377322102 -0.7263946668 1.7188346249 0 -3.8225578459 -2.8974562878 1.0377542404 0 -1.4176928653 3.5284360178 0.7685133381 0 2.1471686823 0.3389404381 -0.6155715221 0 2.4528390653 -0.0164501681 -1.45569404 0 -1.8283814967 -1.0637565909 -0.9670602996 0 -2.2824090585 -1.759059222 -0.4376379165 0 2.8654076296 0.2171838243 0.0472387549 0 -2.3142972001 -0.9492130633 -1.7893039969 0 -3.0575310487 -2.9873378314 0.4597107089 0 -2.8534284194 -3.9274263874 0.4123067646 0 4.1256164884 0.0472170952 1.185979291 0 4.809288923 0.7024917301 1.3618399941 0 -1.0897011682 3.0705714357 -0.013520989 0 -0.9142272588 3.7409012249 -0.6829720544 0 -0.5516316924 1.5457934048 0.0057544295 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2525,.5951,.0581;-.9147,-.0628,-.3771;.7271,.4657,-.2377;4.3377,-.7264,1.7188;-3.8226,-2.8975,1.0378;-1.4177,3.5284,.7685;2.1472,.3389,-.6156;2.4528,-.0164,-1.4557;-1.8284,-1.0638,-.9671;-2.2824,-1.7591,-.4376;2.8654,.2172,.0472;-2.3143,-.9492,-1.7893;-3.0575,-2.9873,.4597;-2.8534,-3.9274,.4123;4.1256,.0472,1.186;4.8093,.7025,1.3618;-1.0897,3.0706,-.0135;-.9142,3.7409,-.683;-.5516,1.5458,.0058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF91 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 265.4650811782 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0108633603 0.000000 1.029889 0.000000 1.031411 1.730368 0.000000 5.057104 5.693941 4.276166 0.000000 5.089533 4.300338 5.799744 8.471583 0.000000 3.235275 3.802919 3.872114 7.220222 6.866437 0.000000 2.505512 3.097280 1.474912 3.373864 6.988947 4.979640 0.000000 3.159757 3.536344 2.166566 3.759584 7.341532 5.700380 0.962051 0.000000 2.507233 1.478145 3.066218 6.734152 3.370234 4.926369 4.230379 4.434463 0.000000 3.147774 2.179849 3.747889 7.038682 2.417600 5.491825 4.904531 5.147397 0.984822 0.000000 3.140700 3.814109 2.171452 2.419155 7.443856 5.461646 0.984891 1.575946 4.970037 5.535400 0.000000 3.169993 2.176954 3.695884 7.523708 3.750035 5.234087 4.789746 4.868976 0.961935 1.576029 5.618070 0.000000 4.567669 3.720899 5.170423 7.834997 0.963057 6.726049 6.269710 6.546688 2.691960 1.707254 6.746873 3.124807 0.000000 5.229126 4.395155 5.704574 7.979123 1.546362 7.601191 6.653149 6.851397 3.339757 2.397975 7.072210 3.742660 0.963157 0.000000 4.554104 5.278233 3.708337 0.963018 8.477414 6.559073 2.691643 3.127407 6.428058 6.852850 1.706970 7.163635 7.831577 8.068670 0.000000 5.228060 6.031019 4.390756 1.546456 9.358068 6.863913 3.336047 3.742757 7.252729 7.719426 2.396325 7.962620 8.735876 9.003055 0.963182 0.000000 2.614209 3.159221 3.183807 6.846535 6.647634 0.963741 4.278037 4.915197 4.306687 4.992771 4.877335 4.561985 6.387062 7.229387 6.146463 6.503653 0.000000 3.298966 3.815960 3.690451 7.301266 7.448965 1.550945 4.577120 5.104109 4.899094 5.672889 5.218758 5.018101 7.153228 7.985198 6.521986 6.794985 0.963482 0.000000 0.998033 1.692883 1.691496 5.657151 5.613061 2.294065 3.020938 3.688263 3.063692 3.756892 3.666481 3.543202 5.199508 5.951444 5.051268 5.593710 1.617046 2.329017 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0013,.6386,-.1347;.9041,.3535,.2651;-.8183,.1929,.3098;-3.8297,-2.5558,-.9792;4.5499,-1.343,-1.2588;-.1595,3.6538,-1.2967;-2.0314,-.4052,.898;-2.0928,-.7208,1.8048;2.189,-.1265,.8159;2.8294,-.668,.2997;-2.7013,-.8873,.3606;2.6642,.2846,1.5443;3.9396,-1.6292,-.5711;4.1284,-2.5582,-.4005;-3.8917,-1.6897,-.5629;-4.7916,-1.3766,-.7041;-.2062,3.2275,-.4336;-.5691,3.8727,.1831;-.0981,1.6281,-.2219; 1.3941033 0.6422851 0.4799668 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 351 RedAO= T EigKep= 4.69D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.214950028615 -459.227382582657 -0.012432554042 -459.227427637727 -0.000045055070 -459.227459120015 -0.000031482288 -459.227467251572 -0.000008131558 -459.227467346687 -0.000000095115 -459.227467375978 -0.000000029291 -459.227467376443 -0.000000000465 -459.227467376464 -0.000000000021 -459.227467376 9 4.577002977936e+02 -1.607852083674e+03 4.254701006857e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT584.300S Tue Jul 18 19:30:24 2023 -19.31500 -19.29342 -19.27221 -19.27214 -19.27213 -19.27205 -1.21974 -1.18000 -1.16698 -1.16448 -1.15380 -1.15129 -0.73263 -0.73079 -0.70211 -0.68867 -0.68826 -0.68099 -0.68091 -0.59360 -0.56300 -0.56077 -0.53790 -0.52078 -0.51573 -0.48646 -0.47178 -0.47118 -0.46474 -0.46465 -0.12613 -0.10561 -0.10523 -0.07796 -0.06573 -0.03373 -0.02403 -0.01990 -0.01766 -0.01372 -0.00857 -0.00289 0.02226 0.02465 0.02918 0.03624 0.04057 0.05229 0.05541 0.06224 0.07821 0.08984 0.09248 0.09973 0.10633 0.10846 0.12295 0.13323 0.14533 0.14636 0.15588 0.16582 0.17236 0.18392 0.19111 0.20036 0.23926 0.33611 0.34368 0.34854 0.35019 0.35411 0.36395 0.36661 0.36715 0.41566 0.42080 0.43402 0.45660 0.46191 0.47540 0.49192 0.49458 0.49842 0.50035 0.51188 0.53698 0.53745 0.57438 0.58389 0.60258 0.60957 0.61559 0.62083 0.63500 0.64748 0.65489 0.66179 0.67479 0.68112 0.72121 0.73256 0.74467 0.77055 0.77984 0.80423 0.80694 0.81436 0.82689 0.83403 0.84450 0.86368 0.86688 0.87323 0.88044 0.88423 0.89953 0.90613 0.90981 0.96010 0.96668 0.97374 0.98449 0.98789 0.99794 1.01023 1.01453 1.02518 1.03396 1.03784 1.05061 1.05550 1.06415 1.06780 1.07379 1.09629 1.12761 1.14236 1.15838 1.18329 1.20594 1.22485 1.22770 1.24662 1.25841 1.27752 1.31122 1.33213 1.34357 1.35094 1.36004 1.38369 1.39605 1.41205 1.41581 1.45562 1.47166 1.49013 1.50883 1.51726 1.54822 1.58122 1.60609 1.61482 1.62410 1.76234 1.78117 1.80616 2.06649 2.08312 2.08963 2.13488 2.15783 2.55065 2.55186 2.55395 2.59589 2.59788 2.60955 2.63392 2.64392 2.66525 2.73149 2.75500 2.78376 2.86042 2.90242 2.91158 2.91324 2.96509 2.97803 3.03042 3.03999 3.07807 3.09441 3.10645 3.11126 3.11298 3.13114 3.14500 3.14951 3.16407 3.17876 3.19067 3.20444 3.20733 3.21074 3.23528 3.25177 3.27400 3.28065 3.36053 3.36354 3.37971 3.43859 3.44749 3.53791 3.55264 3.55590 3.65308 3.65734 3.70436 3.78919 3.81180 3.81243 3.82376 3.83661 3.85764 3.87341 3.87508 3.88174 3.90345 3.94837 4.01995 4.03214 4.07630 4.08119 4.09943 4.14827 4.15952 4.23589 4.25041 4.42649 4.44247 4.44443 4.49044 4.52379 4.56896 4.62750 4.64960 4.64988 4.76658 4.77449 4.77909 4.79341 4.84755 4.84889 4.86561 4.89731 4.91288 4.96724 4.97745 4.98260 5.00942 5.05699 5.06167 5.07443 5.08933 5.09372 5.09548 5.09684 5.11623 5.15557 5.16795 5.19803 5.22358 5.26926 5.30260 5.31243 5.31799 5.32419 5.33006 5.33156 5.36578 5.37663 5.39418 5.42565 5.43825 5.44245 5.44541 5.44555 5.46205 5.55326 5.55462 5.61667 5.63021 5.64052 5.64214 5.66854 5.68094 5.71388 5.74709 6.54588 6.60412 6.77263 6.80270 6.82388 6.85679 6.87896 6.88035 6.88063 6.88138 6.89783 6.94219 6.96440 14.17725 14.18821 14.18886 14.19294 14.20064 14.20791 14.21092 14.21347 14.22015 14.22550 14.25305 14.25908 14.30697 14.33833 14.34370 14.36029 14.37324 14.41816 14.51546 14.53367 14.53500 14.54899 14.55254 14.68602 14.74501 14.92581 14.92888 14.93179 14.95511 14.95541 49.78810 49.83558 49.83757 49.84914 49.89685 49.92962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.746995 0.567483 0.569151 0.253406 0.253625 0.254994 -0.655998 0.239808 -0.654756 0.453020 0.454315 0.239175 -0.497546 0.251796 -0.497521 0.251855 -0.496436 0.254637 0.505986 1.00000 -0.0270 0.5278 -0.3934 0.6589 18.7021 -2.0407 -28.1805 -1.2430 -0.1230 1.1612 22.5418 1.7990 -24.3408 -1.2430 -0.1230 1.1612 1.2500 54.6899 6.7471 -10.5908 -103.6281 -43.8893 4.2115 4.6274 -25.3854 0.0595 -377.8755 -192.5446 -101.3091 -9.6162 -8.0155 -79.0739 -16.1880 -15.2384 -15.0230 -138.9569 -192.3096 -88.4731 111.8416 18.7619 15.8115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS7 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF91 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274674 RMSD=3.348e-09 Dipole=-0.0912205,0.2094456,0.1224925 Quadrupole=13.1157742,4.0420969,-17.1578711,6.6200551,4.1116093,-2.1397327 PG=C01 [X(H13O6)] 0 -0.2524541949 0.5950954407 0.0580651456 0 -0.9146740686 -0.0627773306 -0.3770665346 0 0.7271232428 0.4656696069 -0.2377143043 0 4.3377322102 -0.7263946668 1.7188346249 0 -3.8225578459 -2.8974562878 1.0377542404 0 -1.4176928653 3.5284360178 0.7685133381 0 2.1471686823 0.3389404381 -0.6155715221 0 2.4528390653 -0.0164501681 -1.45569404 0 -1.8283814967 -1.0637565909 -0.9670602996 0 -2.2824090585 -1.759059222 -0.4376379165 0 2.8654076296 0.2171838243 0.0472387549 0 -2.3142972001 -0.9492130633 -1.7893039969 0 -3.0575310487 -2.9873378314 0.4597107089 0 -2.8534284194 -3.9274263874 0.4123067646 0 4.1256164884 0.0472170952 1.185979291 0 4.809288923 0.7024917301 1.3618399941 0 -1.0897011682 3.0705714357 -0.013520989 0 -0.9142272588 3.7409012249 -0.6829720544 0 -0.5516316924 1.5457934048 0.0057544295